Dataset of MLP errors for MD17

Data sets used to generate learning curves. The two data sets contain the prediction errors (root-mean-square errors) obtained with different machine learning potentials (MLPs) for both energy and gradients of all molecules available in the MD17 database. The following MLP models were tested: KRR-CM, KREG, GAP-SOAP, sGDML, ANI, DPMD and PhysNet. A test set with 20000 geometries was randomly selected for each molecular system to evaluate the model's performance. See http://mlatom.com/MLPbenchmark1/ for web-version of the database, where you can further analyze it.